bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate

C20H38N2O4 — CID 87123530

IUPACbis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
SMILESCN(C)CCCCCCOC(=O)/C=C\C(=O)OCCCCCCN(C)C
InChIInChI=1S/C20H38N2O4/c1-21(2)15-9-5-7-11-17-25-19(23)13-14-20(24)26-18-12-8-6-10-16-22(3)4/h13-14H,5-12,15-18H2,1-4H3/b14-13-
InChIKeyOIUVKWFTMABRAZ-YPKPFQOOSA-N
MW370.53 g/mol
LogP2.87
Rot. Bonds16

About bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate

bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate (PubChem CID 87123530) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
PubChem CID87123530
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Namebis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
SMILESCN(C)CCCCCCOC(=O)/C=C\C(=O)OCCCCCCN(C)C
InChIInChI=1S/C20H38N2O4/c1-21(2)15-9-5-7-11-17-25-19(23)13-14-20(24)26-18-12-8-6-10-16-22(3)4/h13-14H,5-12,15-18H2,1-4H3/b14-13-
InChIKeyOIUVKWFTMABRAZ-YPKPFQOOSA-N
XLogP2.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(dimethylamino)pentyl hexa-2,4-dienoate
CID 54421505
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
16-(dimethylamino)hexadecyl hydrogen carbonate
CID 177225064
4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779
4-(dimethylamino)butyl 3-phenylprop-2-enoate
CID 70229404
16-(dimethylamino)hexadecyl hydrogen carbonate;methanol
CID 177226499
diundecyl (Z)-but-2-enedioate
CID 5354455
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate?
The IUPAC name of bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate (CID 87123530) is bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate is CN(C)CCCCCCOC(=O)/C=C\C(=O)OCCCCCCN(C)C.
What is the InChIKey of bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate?
The InChIKey is OIUVKWFTMABRAZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H38N2O4/c1-21(2)15-9-5-7-11-17-25-19(23)13-14-20(24)26-18-12-8-6-10-16-22(3)4/h13-14H,5-12,15-18H2,1-4H3/b14-13-.
What are the key properties of bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate?
bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate has a molecular weight of 370.53 g/mol, XLogP of 2.87, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate is sourced from PubChem (CID 87123530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).